Synthesis, molecular structure, DFT studies, in silico docking and molecular dynamics simulations of 2, 6 dimethoxychalcone derivatives as BRD4 inhibitors
Methoxyphenyl chalcone derivatives (MAHB1 and MAHB3) have been synthesized and
characterised by NMR (1 H& 13 C) spectra and single crystal X-ray diffraction techniques …
characterised by NMR (1 H& 13 C) spectra and single crystal X-ray diffraction techniques …
Discovery of novel bromodomain-containing protein 4 (BRD4-BD1) inhibitors combined with 3d-QSAR, molecular docking and molecular dynamics in silico
R Liu, X Chen, J Li, X Liu, M Shu - Journal of Biomolecular …, 2024 - Taylor & Francis
Bromine-containing domain protein 4 (BRD4) plays a crucial role in regulating transcription
and genome stability. Selective inhibitors of BRD4-BD1 can specifically target specific …
and genome stability. Selective inhibitors of BRD4-BD1 can specifically target specific …
Molecular mechanism study of several inhibitors binding to BRD9 bromodomain based on molecular simulations
LT Song, J Tu, RR Liu, M Zhu, YJ Meng… - Journal of Biomolecular …, 2019 - Taylor & Francis
Abstract Bromodomain-containing protein 9 (BRD9) has been employed as a potential
target for anticancer drugs in recent years. In this work, molecular docking, molecular …
target for anticancer drugs in recent years. In this work, molecular docking, molecular …
Identification of novel natural product inhibitors of BRD4 using high throughput virtual screening and MD simulation
Bromodomains are evolutionarily conserved structural motifs that recognize acetylated
lysine residues on histone tails. They play a crucial role in shaping chromatin architecture …
lysine residues on histone tails. They play a crucial role in shaping chromatin architecture …
Discovery of novel BRD4-BD2 inhibitors via in silico approaches: QSAR techniques, molecular docking, and molecular dynamics simulations
JB Tong, XC Xiao, D Luo, HY Xu, YC Xing, P Gao… - Molecular Diversity, 2024 - Springer
Abstract Bromodomain-containing protein 4 (BRD4) plays an important role in the
occurrence and development of various malignant tumors, which has attracted the attention …
occurrence and development of various malignant tumors, which has attracted the attention …
Probing molecular mechanism of inhibitor bindings to bromodomain-containing protein 4 based on molecular dynamics simulations and principal component analysis
SL Wu, LF Wang, HB Sun, W Wang… - SAR and QSAR in …, 2020 - Taylor & Francis
It is well known that bromodomain-containing protein 4 (BRD4) has been thought as a
promising target utilized for treating various human diseases, such as inflammatory …
promising target utilized for treating various human diseases, such as inflammatory …
Molecular docking and dynamics simulation study of flavonoids as BET bromodomain inhibitors
U Raj, H Kumar, PK Varadwaj - journal of Biomolecular Structure …, 2017 - Taylor & Francis
Bromodomains (BRDs) are the epigenetic proteins responsible for transcriptional regulation
through its interaction with methylated or acetylated histone residues. The lysine residues of …
through its interaction with methylated or acetylated histone residues. The lysine residues of …
In silico research on new sulfonamide derivatives as BRD4 inhibitors targeting acute myeloid leukemia using various computational techniques including 3D-QSAR …
E Belghalia, M Ouabane, S El Bahi… - Journal of …, 2023 - Taylor & Francis
Acute myeloid leukemia, a serious condition affecting stem cells, drives uncontrollable
myeloblast proliferation, leading to accumulation. Extensive research seeks rapid, effective …
myeloblast proliferation, leading to accumulation. Extensive research seeks rapid, effective …
Investigation of novel ligand targeting bromodomain-containing protein 4 (BRD4) for cancer drug discovery: Complete pharmacophore approach
V Shanmugam, S Muthukrishnan - Journal of Biomolecular …, 2023 - Taylor & Francis
The Bromodomain (BRD4) and extra-terminal (BET) protein family are reversible; lysine-
acetylated epigenetic readers identified as key important epigenetic regulators for protein …
acetylated epigenetic readers identified as key important epigenetic regulators for protein …
[HTML][HTML] Molecular structure, spectral analysis, molecular docking and physicochemical studies of 3-bromo-2-hydroxypyridine monomer and dimer as bromodomain …
In this paper, both methods (DFT and HF) were used in a theoretical investigation of 3-
bromo-2-Hydroxypyridine (3-Br-2HyP) molecules where the molecular structures of the title …
bromo-2-Hydroxypyridine (3-Br-2HyP) molecules where the molecular structures of the title …
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